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CHEMDIV-ZINC05173497

 MMsINC code: MMs00993844
Type: Neutral
Formula: C23H38N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H38N2O2/c1-18(2)22-10-9-19(3)15-23(22)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-8,18-19,21-23,26H,9-17H2,1-3H3/t19-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.569 g/mol  logS: -4.51769  SlogP: 3.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831047  Sterimol/B1: 2.61519  Sterimol/B2: 2.70576  Sterimol/B3: 5.58796
  Sterimol/B4: 7.50319  Sterimol/L: 18.9612 
 
 Surface and Volume Properties
  Accessible surface: 678.35  Positive charged surface: 512.449  Negative charged surface: 165.901  Volume: 404.625
  Hydrophobic surface: 590.93  Hydrophilic surface: 87.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00993845
CHEMDIV-ZINC05173497